1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C25H29N3O4S — CID 118079501

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C25H29N3O4S/c1-17-16-27(25(30)20-3-4-20)24-15-21(7-10-23(24)28(17)18(2)29)19-5-8-22(9-6-19)26-11-13-33(31,32)14-12-26/h5-10,15,17,20H,3-4,11-14,16H2,1-2H3/t17-/m0/s1
InChIKeyBRFIYWZYWCKGBC-KRWDZBQOSA-N
MW467.59 g/mol
LogP3.09
Rot. Bonds3

About 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079501) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118079501
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C25H29N3O4S/c1-17-16-27(25(30)20-3-4-20)24-15-21(7-10-23(24)28(17)18(2)29)19-5-8-22(9-6-19)26-11-13-33(31,32)14-12-26/h5-10,15,17,20H,3-4,11-14,16H2,1-2H3/t17-/m0/s1
InChIKeyBRFIYWZYWCKGBC-KRWDZBQOSA-N
XLogP3.09
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080153
2-(4-cyclopropyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 146322241
(1,1-Dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 118013352
N-[4-(4-cyclopropanecarbonyl-piperazin-1-yl)-benzyl]-N-isobutyl-C-phenyl-methanesulfonamide
CID 86690648
(1,1-Dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone
CID 118013347
(1,1-Dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 118013372
cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone
CID 72950313
(3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078955
N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079109
1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079149
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079179
1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079206

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079501) is 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is BRFIYWZYWCKGBC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-17-16-27(25(30)20-3-4-20)24-15-21(7-10-23(24)28(17)18(2)29)19-5-8-22(9-6-19)26-11-13-33(31,32)14-12-26/h5-10,15,17,20H,3-4,11-14,16H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 467.59 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).